5DF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | S20 | sing | 1.81Å | 1.83Å | |
| O22 | S20 | doub | 1.42Å | 1.42Å | |
| S20 | O21 | doub | 1.42Å | 1.41Å | |
| S20 | C17 | sing | 1.76Å | 1.79Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N13 | C3 | sing | 1.39Å | 1.39Å | |
| C14 | C2 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O24 | sing | 1.36Å | 1.36Å | |
| C9 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å | |
| N13 | H32 | sing | 0.97Å | 1.00Å | |
| N13 | H31 | sing | 0.97Å | 1.00Å | |
| C15 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| O24 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | S20 | O22 | 110.6° | 110.5° |
| C23 | S20 | O21 | 110.1° | 110.5° |
| C23 | S20 | C17 | 105.2° | 104.4° |
| S20 | C23 | H38 | 109.5° | 109.4° |
| S20 | C23 | H39 | 109.5° | 109.5° |
| S20 | C23 | H37 | 109.4° | 109.5° |
| O22 | S20 | O21 | 120.4° | 121.1° |
| O22 | S20 | C17 | 105.0° | 104.3° |
| O21 | S20 | C17 | 104.1° | 104.3° |
| S20 | C17 | C16 | 120.5° | 119.9° |
| S20 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.6° | 120.3° |
| C17 | C16 | C15 | 120.5° | 120.2° |
| C17 | C16 | H34 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | H35 | 119.8° | 119.9° |
| C16 | C15 | C14 | 120.0° | 119.8° |
| C15 | C16 | H34 | 119.7° | 119.9° |
| C16 | C15 | H33 | 120.0° | 120.1° |
| C18 | C19 | C14 | 120.1° | 119.9° |
| C19 | C18 | H35 | 119.8° | 120.0° |
| C18 | C19 | H36 | 119.9° | 120.1° |
| C15 | C14 | C19 | 119.2° | 119.8° |
| C15 | C14 | C2 | 120.2° | 120.1° |
| C14 | C15 | H33 | 120.0° | 120.1° |
| C19 | C14 | C2 | 120.6° | 120.1° |
| C14 | C19 | H36 | 119.9° | 120.1° |
| N13 | C3 | C2 | 121.1° | 119.7° |
| N13 | C3 | N4 | 118.6° | 119.6° |
| C3 | N13 | H32 | 109.5° | 120.0° |
| C3 | N13 | H31 | 109.5° | 120.0° |
| C14 | C2 | C3 | 121.5° | 120.5° |
| C14 | C2 | C1 | 120.1° | 120.5° |
| C2 | C3 | N4 | 120.3° | 120.7° |
| C3 | C2 | C1 | 118.4° | 119.0° |
| C3 | N4 | C5 | 122.7° | 121.9° |
| C2 | C1 | C6 | 118.8° | 118.3° |
| C2 | C1 | H25 | 120.6° | 120.8° |
| N4 | C5 | C6 | 120.9° | 120.9° |
| N4 | C5 | H26 | 119.6° | 119.6° |
| C1 | C6 | C5 | 118.9° | 119.2° |
| C1 | C6 | C7 | 120.7° | 120.4° |
| C6 | C1 | H25 | 120.6° | 120.9° |
| C5 | C6 | C7 | 120.4° | 120.4° |
| C6 | C5 | H26 | 119.5° | 119.5° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | C12 | 120.2° | 120.1° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| C8 | C7 | C12 | 119.6° | 119.9° |
| C7 | C8 | H27 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C8 | C9 | H28 | 119.9° | 120.0° |
| C9 | C8 | H27 | 120.1° | 120.1° |
| C7 | C12 | C11 | 120.1° | 119.9° |
| C7 | C12 | H30 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | O24 | 120.0° | 119.9° |
| C10 | C9 | H28 | 119.9° | 119.9° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | H29 | 120.1° | 120.0° |
| C11 | C12 | H30 | 119.9° | 120.1° |
| C11 | C10 | O24 | 119.8° | 119.9° |
| C10 | C11 | H29 | 120.1° | 120.0° |
| C10 | O24 | H40 | 109.5° | 114.0° |
| H32 | N13 | H31 | 109.5° | 120.0° |
| H38 | C23 | H39 | 109.5° | 109.5° |
| H38 | C23 | H37 | 109.5° | 109.5° |
| H39 | C23 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | S20 | O22 | O21 | 130.3° | 131.5° |
| C23 | S20 | O22 | C17 | 113.0° | 111.7° |
| C23 | S20 | O21 | C17 | 112.3° | 111.7° |
| C23 | S20 | C17 | C16 | 131.9° | 90.0° |
| C23 | S20 | C17 | C18 | 48.3° | 90.5° |
| S20 | C23 | H38 | H39 | 120.0° | 120.0° |
| S20 | C23 | H38 | H37 | 120.0° | 120.0° |
| S20 | C23 | H39 | H37 | 120.0° | 120.0° |
| O22 | S20 | O21 | C17 | 117.2° | 116.8° |
| O22 | S20 | C17 | C16 | 15.1° | 26.0° |
| O22 | S20 | C17 | C18 | 165.1° | 153.4° |
| O22 | S20 | C23 | H38 | 180.0° | 68.4° |
| O22 | S20 | C23 | H39 | 60.0° | 51.6° |
| O22 | S20 | C23 | H37 | 60.0° | 171.6° |
| O21 | S20 | C17 | C16 | 112.3° | 154.0° |
| O21 | S20 | C17 | C18 | 67.5° | 25.5° |
| O21 | S20 | C23 | H38 | 44.5° | 68.4° |
| O21 | S20 | C23 | H39 | 75.6° | 171.6° |
| O21 | S20 | C23 | H37 | 164.4° | 51.6° |
| S20 | C17 | C16 | C18 | 179.8° | 179.5° |
| S20 | C17 | C16 | C15 | 179.2° | 180.0° |
| S20 | C17 | C18 | C19 | 176.1° | 180.0° |
| S20 | C17 | C18 | H35 | 3.9° | 0.3° |
| S20 | C17 | C16 | H34 | 0.7° | 0.3° |
| C17 | S20 | C23 | H38 | 67.1° | 180.0° |
| C17 | S20 | C23 | H39 | 172.9° | 60.0° |
| C17 | S20 | C23 | H37 | 52.9° | 60.0° |
| C17 | C16 | C15 | H34 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 4.2° | 0.5° |
| C17 | C16 | C15 | C14 | 2.8° | 0.2° |
| C16 | C17 | C18 | H35 | 175.8° | 179.8° |
| C17 | C16 | C15 | H33 | 177.1° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.5° |
| C17 | C18 | C19 | H35 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 3.5° | 0.3° |
| C18 | C17 | C16 | H34 | 179.0° | 179.7° |
| C17 | C18 | C19 | H36 | 176.5° | 179.8° |
| C16 | C15 | C14 | H33 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 3.5° | 0.0° |
| C16 | C15 | C14 | C2 | 178.1° | 180.0° |
| C18 | C19 | C14 | C15 | 0.4° | 0.0° |
| C18 | C19 | C14 | H36 | 180.0° | 180.0° |
| C18 | C19 | C14 | C2 | 178.8° | 180.0° |
| C15 | C14 | C19 | C2 | 178.4° | 180.0° |
| C15 | C14 | C2 | C3 | 129.7° | 130.0° |
| C15 | C14 | C2 | C1 | 48.8° | 50.0° |
| C14 | C15 | C16 | H34 | 177.1° | 180.0° |
| C15 | C14 | C19 | H36 | 179.6° | 180.0° |
| C19 | C14 | C2 | C3 | 51.9° | 50.0° |
| C19 | C14 | C2 | C1 | 129.6° | 130.0° |
| C14 | C19 | C18 | H35 | 176.5° | 180.0° |
| C19 | C14 | C15 | H33 | 176.5° | 179.7° |
| N13 | C3 | C2 | C14 | 2.4° | 0.0° |
| N13 | C3 | C2 | N4 | 177.0° | 179.9° |
| N13 | C3 | C2 | C1 | 176.2° | 179.9° |
| N13 | C3 | N4 | C5 | 177.7° | 179.8° |
| C3 | N13 | H32 | H31 | 120.0° | 179.9° |
| C14 | C2 | C3 | C1 | 178.6° | 180.0° |
| C14 | C2 | C3 | N4 | 179.3° | 180.0° |
| C14 | C2 | C1 | C6 | 179.2° | 180.0° |
| C2 | C14 | C19 | H36 | 1.2° | 0.0° |
| C14 | C2 | C1 | H25 | 0.9° | 0.1° |
| C2 | C14 | C15 | H33 | 2.0° | 0.3° |
| C2 | C3 | N4 | C5 | 0.7° | 0.3° |
| C3 | C2 | C1 | C6 | 2.2° | 0.0° |
| C3 | C2 | C1 | H25 | 177.7° | 180.0° |
| C2 | C3 | N13 | H32 | 177.0° | 0.1° |
| C2 | C3 | N13 | H31 | 63.0° | 180.0° |
| N4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.6° |
| C3 | N4 | C5 | H26 | 179.4° | 180.0° |
| N4 | C3 | N13 | H32 | 0.0° | 180.0° |
| N4 | C3 | N13 | H31 | 120.0° | 0.1° |
| C2 | C1 | C6 | H25 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 2.3° | 0.2° |
| C2 | C1 | C6 | C7 | 179.4° | 180.0° |
| N4 | C5 | C6 | C1 | 0.9° | 0.6° |
| N4 | C5 | C6 | H26 | 180.0° | 179.4° |
| N4 | C5 | C6 | C7 | 178.0° | 179.7° |
| C1 | C6 | C5 | C7 | 177.1° | 179.7° |
| C1 | C6 | C7 | C8 | 39.9° | 0.2° |
| C1 | C6 | C7 | C12 | 145.4° | 180.0° |
| C1 | C6 | C5 | H26 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 137.1° | 179.9° |
| C5 | C6 | C7 | C12 | 37.6° | 0.3° |
| C5 | C6 | C1 | H25 | 177.6° | 179.7° |
| C6 | C7 | C8 | C12 | 174.7° | 179.8° |
| C6 | C7 | C8 | C9 | 176.7° | 179.7° |
| C6 | C7 | C12 | C11 | 179.2° | 180.0° |
| C6 | C7 | C8 | H27 | 3.4° | 0.2° |
| C7 | C6 | C1 | H25 | 0.6° | 0.0° |
| C7 | C6 | C5 | H26 | 2.0° | 0.3° |
| C6 | C7 | C12 | H30 | 0.8° | 0.0° |
| C7 | C8 | C9 | H27 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.4° | 0.0° |
| C8 | C7 | C12 | C11 | 4.5° | 0.2° |
| C7 | C8 | C9 | H28 | 178.6° | 179.7° |
| C8 | C7 | C12 | H30 | 175.4° | 179.8° |
| C9 | C8 | C7 | C12 | 2.0° | 0.1° |
| C8 | C9 | C10 | H28 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 2.2° | 0.3° |
| C8 | C9 | C10 | O24 | 178.0° | 179.8° |
| C7 | C12 | C11 | H30 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 3.7° | 0.5° |
| C12 | C7 | C8 | H27 | 178.0° | 180.0° |
| C7 | C12 | C11 | H29 | 176.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.6° |
| C9 | C10 | C11 | O24 | 179.7° | 179.9° |
| C10 | C9 | C8 | H27 | 178.6° | 180.0° |
| C9 | C10 | C11 | H29 | 179.7° | 180.0° |
| C9 | C10 | O24 | H40 | 180.0° | 90.1° |
| C12 | C11 | C10 | H29 | 180.0° | 179.5° |
| C12 | C11 | C10 | O24 | 179.4° | 179.5° |
| C11 | C10 | C9 | H28 | 177.8° | 180.0° |
| C10 | C11 | C12 | H30 | 176.3° | 179.4° |
| C11 | C10 | O24 | H40 | 0.3° | 90.0° |
| O24 | C10 | C9 | H28 | 1.9° | 0.1° |
| O24 | C10 | C11 | H29 | 0.6° | 0.0° |
| H28 | C9 | C8 | H27 | 1.4° | 0.2° |
| H35 | C18 | C19 | H36 | 3.5° | 0.0° |
| H34 | C16 | C15 | H33 | 2.9° | 0.3° |
| H29 | C11 | C12 | H30 | 3.7° | 0.0° |
| H38 | C23 | H39 | H37 | 120.0° | 120.0° |
